MMsINC Database Search


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MMsINC code: MMs02693002

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(N\N=C\c1c2c(n(c1)CCC(=O)N)cccc2)c1ccccc1

InChI:

InChI=1/C19H18N4O2/c20-18(24)10-11-23-13-15(16-8-4-5-9-17(16)23)12-21-22-19(25)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H2,20,24)(H,22,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4757 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.88254	SlogP: 2.547	Reactive groups: 0

Topological Properties
Globularity: 0.0198657	Sterimol/B1: 3.19377	Sterimol/B2: 3.29374	Sterimol/B3: 3.42431
Sterimol/B4: 6.79951	Sterimol/L: 19.8493

Surface and Volume Properties
Accessible surface: 610.194	Positive charged surface: 352.223	Negative charged surface: 252.394	Volume: 325
Hydrophobic surface: 420.35	Hydrophilic surface: 189.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.